(3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone

C14H16BrFO3S — CID 107957262

IUPAC(3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)c2cccc(Br)c2F)C1
InChIInChI=1S/C14H16BrFO3S/c1-20(18,19)10-5-2-4-9(8-10)14(17)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8H2,1H3
InChIKeyANHUEJFQKSCMAY-UHFFFAOYSA-N
MW363.25 g/mol
LogP3.37
Rot. Bonds3

About (3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone

(3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone (PubChem CID 107957262) has the molecular formula C14H16BrFO3S and a molecular weight of 363.25 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
PubChem CID107957262
Molecular FormulaC14H16BrFO3S
Molecular Weight363.25 g/mol
Exact Mass362.00
IUPAC Name(3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)c2cccc(Br)c2F)C1
InChIInChI=1S/C14H16BrFO3S/c1-20(18,19)10-5-2-4-9(8-10)14(17)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8H2,1H3
InChIKeyANHUEJFQKSCMAY-UHFFFAOYSA-N
XLogP3.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluoro-5-methylphenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115786050
(4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115785925
(3-bromo-2-fluorophenyl)-piperidin-3-ylmethanone
CID 106647090
7-bicyclo[4.1.0]heptanyl-(3-bromo-2-fluorophenyl)methanone
CID 106647448
(3-bromo-2-fluorophenyl)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 106547486
(3-bromo-2-fluorophenyl)-[(2S)-oxolan-2-yl]methanone
CID 138750762
(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone
CID 102923191
(3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone
CID 114976475
(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 104799669
(3-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822100
cyclobutyl-(2-fluoro-3-methoxyphenyl)methanone
CID 82807656
1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone
CID 115786097

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone (CID 107957262) is (3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone is CS(=O)(=O)C1CCCC(C(=O)c2cccc(Br)c2F)C1.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone?
The InChIKey is ANHUEJFQKSCMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO3S/c1-20(18,19)10-5-2-4-9(8-10)14(17)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8H2,1H3.
What are the key properties of (3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone?
(3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone has a molecular weight of 363.25 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone is sourced from PubChem (CID 107957262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).